5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C35H38ClN3O3 — CID 164809291

About 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 164809291) has the molecular formula C35H38ClN3O3 and a molecular weight of 584.16 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 164809291
• Molecular Formula: C35H38ClN3O3
• Molecular Weight: 584.16 g/mol
• Exact Mass: 583.26
• IUPAC Name: 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(C(c2ccccc2Cl)c2c[nH]c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)C(=O)N(C)C1=O
• InChI: InChI=1S/C35H38ClN3O3/c1-34(2,3)22-15-21(16-23(18-22)35(4,5)6)20-13-14-24-26(19-37-28(24)17-20)29(25-11-9-10-12-27(25)36)30-31(40)38(7)33(42)39(8)32(30)41/h9-19,29-30,37H,1-8H3
• InChIKey: SPZGTICZDIXSRC-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.16
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 164809291) is 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C(c2ccccc2Cl)c2c[nH]c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)ccc23)C(=O)N(C)C1=O.

What is the InChIKey of 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is SPZGTICZDIXSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O3/c1-34(2,3)22-15-21(16-23(18-22)35(4,5)6)20-13-14-24-26(19-37-28(24)17-20)29(25-11-9-10-12-27(25)36)30-31(40)38(7)33(42)39(8)32(30)41/h9-19,29-30,37H,1-8H3.

What are the key properties of 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 584.16 g/mol, XLogP of 7.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chlorophenyl)-[6-(3,5-ditert-butylphenyl)-1H-indol-3-yl]methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 164809291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).